(2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide

C25H33N5O2 — CID 57017141

IUPAC(2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]2(C3CCCCC3)CCCN2C(=O)CN)c2ccccc12
InChIInChI=1S/C25H33N5O2/c26-15-22(31)30-14-6-13-25(30,18-7-2-1-3-8-18)24(32)29-16-17-11-12-21(23(27)28)20-10-5-4-9-19(17)20/h4-5,9-12,18H,1-3,6-8,13-16,26H2,(H3,27,28)(H,29,32)/t25-/m1/s1
InChIKeyLBNCUIUOBLJHIQ-RUZDIDTESA-N
MW435.57 g/mol
LogP2.64
Rot. Bonds6

About (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide

(2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide (PubChem CID 57017141) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide
PubChem CID57017141
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name(2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]2(C3CCCCC3)CCCN2C(=O)CN)c2ccccc12
InChIInChI=1S/C25H33N5O2/c26-15-22(31)30-14-6-13-25(30,18-7-2-1-3-8-18)24(32)29-16-17-11-12-21(23(27)28)20-10-5-4-9-19(17)20/h4-5,9-12,18H,1-3,6-8,13-16,26H2,(H3,27,28)(H,29,32)/t25-/m1/s1
InChIKeyLBNCUIUOBLJHIQ-RUZDIDTESA-N
XLogP2.64
TPSA125.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid
CID 57025784
ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 20684692
(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 20684588
2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 20684687
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
4-[(3-cyclobutyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]naphthalene-1-carboxamide
CID 91403250
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
4-[[6-(1-ethanimidoylpiperidin-3-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100789
(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 140983072
3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid
CID 22100830
2-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarboximidamide
CID 107912535
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide (CID 57017141) is (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@]2(C3CCCCC3)CCCN2C(=O)CN)c2ccccc12.
What is the InChIKey of (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide?
The InChIKey is LBNCUIUOBLJHIQ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33N5O2/c26-15-22(31)30-14-6-13-25(30,18-7-2-1-3-8-18)24(32)29-16-17-11-12-21(23(27)28)20-10-5-4-9-19(17)20/h4-5,9-12,18H,1-3,6-8,13-16,26H2,(H3,27,28)(H,29,32)/t25-/m1/s1.
What are the key properties of (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide?
(2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57017141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).